2-N,2-N-bis[(4-methoxyphenyl)methyl]-6-(5-methylfuran-2-yl)-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4,5-triamine

C33H32F3N5O3 — CID 153449477

IUPAC2-N,2-N-bis[(4-methoxyphenyl)methyl]-6-(5-methylfuran-2-yl)-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4,5-triamine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(NCc3ccccc3C(F)(F)F)c(N)c(-c3ccc(C)o3)n2)cc1
InChIInChI=1S/C33H32F3N5O3/c1-21-8-17-28(44-21)30-29(37)31(38-18-24-6-4-5-7-27(24)33(34,35)36)40-32(39-30)41(19-22-9-13-25(42-2)14-10-22)20-23-11-15-26(43-3)16-12-23/h4-17H,18-20,37H2,1-3H3,(H,38,39,40)
InChIKeyIMMPBDLQJVVIAF-UHFFFAOYSA-N
MW603.65 g/mol
LogP7.48
Rot. Bonds11

About 2-N,2-N-bis[(4-methoxyphenyl)methyl]-6-(5-methylfuran-2-yl)-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4,5-triamine

2-N,2-N-bis[(4-methoxyphenyl)methyl]-6-(5-methylfuran-2-yl)-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4,5-triamine (PubChem CID 153449477) has the molecular formula C33H32F3N5O3 and a molecular weight of 603.65 g/mol. Its IUPAC name is 2-N,2-N-bis[(4-methoxyphenyl)methyl]-6-(5-methylfuran-2-yl)-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4,5-triamine.

Molecular Properties

Compound Name2-N,2-N-bis[(4-methoxyphenyl)methyl]-6-(5-methylfuran-2-yl)-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4,5-triamine
PubChem CID153449477
Molecular FormulaC33H32F3N5O3
Molecular Weight603.65 g/mol
Exact Mass603.25
IUPAC Name2-N,2-N-bis[(4-methoxyphenyl)methyl]-6-(5-methylfuran-2-yl)-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4,5-triamine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(NCc3ccccc3C(F)(F)F)c(N)c(-c3ccc(C)o3)n2)cc1
InChIInChI=1S/C33H32F3N5O3/c1-21-8-17-28(44-21)30-29(37)31(38-18-24-6-4-5-7-27(24)33(34,35)36)40-32(39-30)41(19-22-9-13-25(42-2)14-10-22)20-23-11-15-26(43-3)16-12-23/h4-17H,18-20,37H2,1-3H3,(H,38,39,40)
InChIKeyIMMPBDLQJVVIAF-UHFFFAOYSA-N
XLogP7.48
TPSA98.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.65
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-N,2-N-bis[(4-methoxyphenyl)methyl]-6-(5-methylfuran-2-yl)-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4,5-triamine with MolForge

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Related Compounds

4-(4-Methylpiperazin-1-yl)-8-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine
CID 57399746
4-(4-Methylpiperazin-1-yl)-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine
CID 24826518
2-Amino-8-[2-[4-[4-(difluoromethoxy)phenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one
CID 163215432
2-Amino-8-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one
CID 163215437
2-Amino-4-(5-methylfuran-2-yl)-8-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pteridin-7-one
CID 163215442
2-Amino-8-benzyl-4-(5-methylfuran-2-yl)pteridin-7-one
CID 163215446
2-Amino-8-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one
CID 163215447
2-Amino-4-(5-methylfuran-2-yl)-8-(3-phenylpropyl)pteridin-7-one
CID 163215458
2-Amino-4-(5-methylfuran-2-yl)-8-[2-(4-phenylpiperidin-1-yl)ethyl]pteridin-7-one
CID 163215459
2-Amino-8-[(3-methoxyphenyl)methyl]-4-(5-methylfuran-2-yl)pteridin-7-one
CID 163215463
2-Amino-4-(5-methylfuran-2-yl)-8-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pteridin-7-one
CID 163215469
2-Amino-4-(5-methylfuran-2-yl)-8-(2-phenylethyl)pteridin-7-one
CID 163215471

Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-bis[(4-methoxyphenyl)methyl]-6-(5-methylfuran-2-yl)-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4,5-triamine?
The IUPAC name of 2-N,2-N-bis[(4-methoxyphenyl)methyl]-6-(5-methylfuran-2-yl)-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4,5-triamine (CID 153449477) is 2-N,2-N-bis[(4-methoxyphenyl)methyl]-6-(5-methylfuran-2-yl)-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4,5-triamine.
What is the SMILES notation for 2-N,2-N-bis[(4-methoxyphenyl)methyl]-6-(5-methylfuran-2-yl)-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4,5-triamine?
The canonical SMILES for 2-N,2-N-bis[(4-methoxyphenyl)methyl]-6-(5-methylfuran-2-yl)-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4,5-triamine is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(NCc3ccccc3C(F)(F)F)c(N)c(-c3ccc(C)o3)n2)cc1.
What is the InChIKey of 2-N,2-N-bis[(4-methoxyphenyl)methyl]-6-(5-methylfuran-2-yl)-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4,5-triamine?
The InChIKey is IMMPBDLQJVVIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N5O3/c1-21-8-17-28(44-21)30-29(37)31(38-18-24-6-4-5-7-27(24)33(34,35)36)40-32(39-30)41(19-22-9-13-25(42-2)14-10-22)20-23-11-15-26(43-3)16-12-23/h4-17H,18-20,37H2,1-3H3,(H,38,39,40).
What are the key properties of 2-N,2-N-bis[(4-methoxyphenyl)methyl]-6-(5-methylfuran-2-yl)-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4,5-triamine?
2-N,2-N-bis[(4-methoxyphenyl)methyl]-6-(5-methylfuran-2-yl)-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4,5-triamine has a molecular weight of 603.65 g/mol, XLogP of 7.48, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-bis[(4-methoxyphenyl)methyl]-6-(5-methylfuran-2-yl)-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4,5-triamine is sourced from PubChem (CID 153449477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).